[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate

C20H18N2O6 — CID 8984254

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESC[C@H](OC(=O)Cc1noc2ccccc12)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N2O6/c1-12(20(24)21-10-13-6-7-17-18(8-13)26-11-25-17)27-19(23)9-15-14-4-2-3-5-16(14)28-22-15/h2-8,12H,9-11H2,1H3,(H,21,24)/t12-/m0/s1
InChIKeyIKHBOPLRMUCGAB-LBPRGKRZSA-N
MW382.37 g/mol
LogP2.35
Rot. Bonds6

About [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate (PubChem CID 8984254) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
PubChem CID8984254
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESC[C@H](OC(=O)Cc1noc2ccccc12)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N2O6/c1-12(20(24)21-10-13-6-7-17-18(8-13)26-11-25-17)27-19(23)9-15-14-4-2-3-5-16(14)28-22-15/h2-8,12H,9-11H2,1H3,(H,21,24)/t12-/m0/s1
InChIKeyIKHBOPLRMUCGAB-LBPRGKRZSA-N
XLogP2.35
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate with MolForge

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Related Compounds

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] butanoate
CID 7796706
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984178
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 8009715
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 3613067
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8523677
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate
CID 8765827
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]thiourea
CID 18282065
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553047
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843576
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2-ethoxyphenoxy)acetate
CID 7844542
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate
CID 42916006
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 7841816

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate (CID 8984254) is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate is C[C@H](OC(=O)Cc1noc2ccccc12)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
The InChIKey is IKHBOPLRMUCGAB-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-12(20(24)21-10-13-6-7-17-18(8-13)26-11-25-17)27-19(23)9-15-14-4-2-3-5-16(14)28-22-15/h2-8,12H,9-11H2,1H3,(H,21,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate has a molecular weight of 382.37 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate is sourced from PubChem (CID 8984254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).